2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C25H32F6N4O7 — CID 22073453

IUPAC2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(CC(=O)O)CC1
InChIInChI=1S/C25H32F6N4O7/c26-24(27,28)18-11-17(12-19(13-18)25(29,30)31)23(42)35-6-2-5-33(15-21(38)39)8-7-32(14-20(36)37)3-1-4-34(9-10-35)16-22(40)41/h11-13H,1-10,14-16H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyWLESQJIZBPXCPY-UHFFFAOYSA-N
MW614.54 g/mol
LogP2.12
Rot. Bonds7

About 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 22073453) has the molecular formula C25H32F6N4O7 and a molecular weight of 614.54 g/mol. Its IUPAC name is 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID22073453
Molecular FormulaC25H32F6N4O7
Molecular Weight614.54 g/mol
Exact Mass614.22
IUPAC Name2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(CC(=O)O)CC1
InChIInChI=1S/C25H32F6N4O7/c26-24(27,28)18-11-17(12-19(13-18)25(29,30)31)23(42)35-6-2-5-33(15-21(38)39)8-7-32(14-20(36)37)3-1-4-34(9-10-35)16-22(40)41/h11-13H,1-10,14-16H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyWLESQJIZBPXCPY-UHFFFAOYSA-N
XLogP2.12
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.54
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 22073453) is 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is WLESQJIZBPXCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N4O7/c26-24(27,28)18-11-17(12-19(13-18)25(29,30)31)23(42)35-6-2-5-33(15-21(38)39)8-7-32(14-20(36)37)3-1-4-34(9-10-35)16-22(40)41/h11-13H,1-10,14-16H2,(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 614.54 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4,11-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 22073453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).